ReB_2电子结构性质的第一性原理计算  

Structural and electronic properties of ReB_2 from first-principles calculation

作　　者：汪月琴[1] 严少平[1] 

机构地区：[1]安徽理工大学理学院,安徽淮南232001

出　　处：《阜阳师范学院学报（自然科学版）》2013年第4期43-46,60,共5页Journal of Fuyang Normal University(Natural Science)

基　　金：安徽省自然科学基金项目(KJ2011Z113);安徽理工大学博士基金项目(2012sbxm032)资助

摘　　要：利用全势线性缀加平面波方法计算ReB2的体模量、价电荷态密度、电子能带结构和电子态密度。计算发现当取B'0=4时,局域密度近似(LDA)考虑自旋轨道耦合(SOC)得到的体模量为360 GPa,与实验值吻合的很好。电子能带结构表明ReB2具有特殊的金属特性,LDA+SOC计算结果发现几乎所有能带沿L-H-A方向发生分裂。价电荷态密度和电子态密度结果表明Re-d和B-p态之间存在强的杂化,形成Re-B共价键,这类共价键是ReB2具有高硬度的主要原因。Using the full-potential linearized augmented plane wave method, studied the bulk modulus, valence charge densi- ty, electronic energy band structure and density of states of ReB2. The results showed that the bulk modulus calculated by local den- sity approximation （LDA） in the presence of spin-orbit coupling （SOC） is 360 GPa for B＇o = 4, which is in good agreement with the experimental value. The band structure showed that the metallicity is uncommon in ReB2, and the LDA ＋ SOC result revealed that almost all bands are split in the direction of L-H-A. The evidence of covalent bonding of Re-B, which plays an important role in forming a hard material, is indicated both in valence charge density and density of states analysis.

关 键 词：ReB2 第一性原理 体模量 电子结构 

分 类 号：O482.1[理学—固体物理]